N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 532020
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-16-21-14-17(19(26)22-16)13-18(25)23(2)15-20(9-5-3-6-10-20)24-11-7-4-8-12-24/h14H,3-13,15H2,1-2H3,(H,21,22,26)
• InChIKey: ZCDOPGABBQALKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.138238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1892307
• LogD (pH = 7.4): -1.0984324
• Log P: 0.44825244
• 摩尔折射率: 102.6537 cm^3
• 极化性: 39.81069 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5